3-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]propanal

C23H48O3Si2 — CID 10646220

IUPAC3-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]propanal
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]1(C)CCC=O
InChIInChI=1S/C23H48O3Si2/c1-21(2,3)27(8,9)25-18-19-20(26-28(10,11)22(4,5)6)14-12-15-23(19,7)16-13-17-24/h17,19-20H,12-16,18H2,1-11H3/t19-,20-,23+/m1/s1
InChIKeyQBYMQHVAINAYAB-VIZSFHNOSA-N
MW428.81 g/mol
LogP7.18
Rot. Bonds8

About 3-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]propanal

3-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]propanal (PubChem CID 10646220) has the molecular formula C23H48O3Si2 and a molecular weight of 428.81 g/mol. Its IUPAC name is 3-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]propanal.

Molecular Properties

Compound Name3-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]propanal
PubChem CID10646220
Molecular FormulaC23H48O3Si2
Molecular Weight428.81 g/mol
Exact Mass428.31
IUPAC Name3-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]propanal
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]1(C)CCC=O
InChIInChI=1S/C23H48O3Si2/c1-21(2,3)27(8,9)25-18-19-20(26-28(10,11)22(4,5)6)14-12-15-23(19,7)16-13-17-24/h17,19-20H,12-16,18H2,1-11H3/t19-,20-,23+/m1/s1
InChIKeyQBYMQHVAINAYAB-VIZSFHNOSA-N
XLogP7.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.81
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]propanal?
The IUPAC name of 3-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]propanal (CID 10646220) is 3-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]propanal.
What is the SMILES notation for 3-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]propanal?
The canonical SMILES for 3-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]propanal is CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]1(C)CCC=O.
What is the InChIKey of 3-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]propanal?
The InChIKey is QBYMQHVAINAYAB-VIZSFHNOSA-N. The full InChI is InChI=1S/C23H48O3Si2/c1-21(2,3)27(8,9)25-18-19-20(26-28(10,11)22(4,5)6)14-12-15-23(19,7)16-13-17-24/h17,19-20H,12-16,18H2,1-11H3/t19-,20-,23+/m1/s1.
What are the key properties of 3-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]propanal?
3-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]propanal has a molecular weight of 428.81 g/mol, XLogP of 7.18, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]propanal is sourced from PubChem (CID 10646220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).